Density function study of H-2 adsorption on LiB (010) surface

doi:10.1016/j.physb.2010.01.041

IMR OpenIR

	Density function study of H-2 adsorption on LiB (010) surface
	Haiping, Wang 1,2,3; Xuemin, Wang 1; Fangfang, Ge 1; Mingjie, Zhou 1; Weidong, Wu 1; Tiecheng, Lu 2,3,4
通讯作者	Weidong, Wu(wuweidongding@163.com)
	2010-04-01
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	405 期号:7 页码:1792-1795
摘要	First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H-2 molecules on LiB (010) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H-2/LiB(010) systems were calculated separately. It was found that H-2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H-2 adsorbing on the LiB surface was mainly due to the interactions among H Is, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds. (C) 2010 Elsevier B.V. All rights reserved.
关键词	Density functional theory LiB (010) Adsorption energy Electronic structure
DOI	10.1016/j.physb.2010.01.041
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000275700200024
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/101877
专题	中国科学院金属研究所
通讯作者	Weidong, Wu
作者单位	1.CAEP, Res Ctr Laser Fus, Mianyang 621900, Peoples R China 2.Sichuan Univ, Dept Phys, Chengdu 610064, Peoples R China 3.Sichuan Univ, Minist Educ, Key Lab Radiat Phys & Technol, Chengdu 610064, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Haiping, Wang,Xuemin, Wang,Fangfang, Ge,et al. Density function study of H-2 adsorption on LiB (010) surface[J]. PHYSICA B-CONDENSED MATTER,2010,405(7):1792-1795.
APA	Haiping, Wang,Xuemin, Wang,Fangfang, Ge,Mingjie, Zhou,Weidong, Wu,&Tiecheng, Lu.(2010).Density function study of H-2 adsorption on LiB (010) surface.PHYSICA B-CONDENSED MATTER,405(7),1792-1795.
MLA	Haiping, Wang,et al."Density function study of H-2 adsorption on LiB (010) surface".PHYSICA B-CONDENSED MATTER 405.7(2010):1792-1795.